N-cyclopropyl-5-(4-methanesulfonylphenyl)thiophene-2-carboxamide

• ChemBase编号: 637247
• 分子式: C15H15NO3S2
• 平均质量: 321.4145
• 单一同位素质量: 321.04933535
• SMILES: S(=O)(=O)(c1ccc(c2sc(C(=O)NC3CC3)cc2)cc1)C
• Canonical SMILES: O=C(c1ccc(s1)c1ccc(cc1)S(=O)(=O)C)NC1CC1
• InChI: InChI=1S/C15H15NO3S2/c1-21(18,19)12-6-2-10(3-7-12)13-8-9-14(20-13)15(17)16-11-4-5-11/h2-3,6-9,11H,4-5H2,1H3,(H,16,17)
• InChIKey: HVTYBWPFRHCDEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(4-methanesulfonylphenyl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(4-methanesulfonylphenyl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-[4-(methylsulfonyl)phenyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.543309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.910248
• LogD (pH = 7.4): 1.910248
• Log P: 1.910248
• 摩尔折射率: 83.0581 cm^3
• 极化性: 33.563675 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.53
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 4